About N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 142620833) has the molecular formula C30H35FN6O2
and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide |
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| PubChem CID | 142620833 |
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| Molecular Formula | C30H35FN6O2 |
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| Molecular Weight | 530.65 g/mol |
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| Exact Mass | 530.28 |
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| IUPAC Name | N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide |
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| SMILES | CCn1nccc1C(=O)N[C@H](c1nc2c(F)c(-c3ccccc3C(=O)N(C)C)ccc2[nH]1)C1CCC(C)CC1 |
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| InChI | InChI=1S/C30H35FN6O2/c1-5-37-24(16-17-32-37)29(38)35-26(19-12-10-18(2)11-13-19)28-33-23-15-14-21(25(31)27(23)34-28)20-8-6-7-9-22(20)30(39)36(3)4/h6-9,14-19,26H,5,10-13H2,1-4H3,(H,33,34)(H,35,38)/t18?,19?,26-/m0/s1 |
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| InChIKey | WZHULZOYNMYISM-CPHAMLGRSA-N |
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| XLogP | 5.58 |
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| TPSA | 95.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 530.65 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (CID 142620833) is N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](c1nc2c(F)c(-c3ccccc3C(=O)N(C)C)ccc2[nH]1)C1CCC(C)CC1.
What is the InChIKey of N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is WZHULZOYNMYISM-CPHAMLGRSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-5-37-24(16-17-32-37)29(38)35-26(19-12-10-18(2)11-13-19)28-33-23-15-14-21(25(31)27(23)34-28)20-8-6-7-9-22(20)30(39)36(3)4/h6-9,14-19,26H,5,10-13H2,1-4H3,(H,33,34)(H,35,38)/t18?,19?,26-/m0/s1.
What are the key properties of N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[5-[2-(dimethylcarbamoyl)phenyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 142620833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).